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Molecule
N-Ethyl-N-Phenyl-Β-Alanine Methyl Ester
CAS: 21608-06-0 · C12H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21608-06-0
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
21608-06-0
SMILES
CCN(CCC(=O)OC)c1ccccc1
InChI Key
AGKYCLGMYBHGSV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
Names and Synonyms
- N-Ethyl-N-Phenyl-Β-Alanine Methyl Ester Synonym
- β-Alanine, N-ethyl-N-phenyl-, methyl ester Synonym
- N-Ethyl-N-phenyl-β-alanine methyl ester Synonym
- N-Ethyl-N-β-methoxycarbonylethylaniline Synonym
- N-β-Carbomethoxyethyl-N-ethylaminobenzene Synonym
- N-Ethyl-N-2-(methoxycarbonyl)ethylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.273 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGKYCLGMYBHGSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-N-phenyl-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 2.0759999999999996 | RDKit |
| 2.076 | RDKit | |
| Molar Refractivity | 60.962000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 207.125928784 g/mol | RDKit |
| Boiling Point | 122-126 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 207.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
